2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid

C12H15F3N2O3 — CID 63227243

IUPAC2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-6(10(18)19)9-7(2)16-11(20)17(8(9)3)5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyDPCWOUPAIQGMSM-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.00
Rot. Bonds4

About 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid

2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid (PubChem CID 63227243) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
PubChem CID63227243
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-6(10(18)19)9-7(2)16-11(20)17(8(9)3)5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyDPCWOUPAIQGMSM-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid (CID 63227243) is 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CCC(F)(F)F)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is DPCWOUPAIQGMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-6(10(18)19)9-7(2)16-11(20)17(8(9)3)5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 292.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 63227243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).